4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate

C19H24N3O4+ — CID 7446438

IUPAC4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C19H23N3O4/c1-26-18-12-16(11-17(19(18)23)22(24)25)14-21-9-7-20(8-10-21)13-15-5-3-2-4-6-15/h2-6,11-12,23H,7-10,13-14H2,1H3/p+1
InChIKeyZSASJJCKLIHXAY-UHFFFAOYSA-O
MW358.42 g/mol
LogP-0.84
Rot. Bonds6

About 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate

4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate (PubChem CID 7446438) has the molecular formula C19H24N3O4+ and a molecular weight of 358.42 g/mol. Its IUPAC name is 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate
PubChem CID7446438
Molecular FormulaC19H24N3O4+
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C19H23N3O4/c1-26-18-12-16(11-17(19(18)23)22(24)25)14-21-9-7-20(8-10-21)13-15-5-3-2-4-6-15/h2-6,11-12,23H,7-10,13-14H2,1H3/p+1
InChIKeyZSASJJCKLIHXAY-UHFFFAOYSA-O
XLogP-0.84
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(azepan-1-ium-1-ylmethyl)-2-methoxy-6-nitrophenolate
CID 7439306
2-methoxy-4-(morpholin-4-ium-4-ylmethyl)-6-nitrophenolate
CID 7445048
4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate
CID 6983014
4-[[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-2-methoxy-6-nitrophenolate
CID 7378017
1-[(2-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine-1,4-diium
CID 4172100
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine-1,4-diium
CID 4755043
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
CID 6944123
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol
CID 6961942
1-benzyl-4-[(4-methoxy-3-methylphenyl)methyl]piperazine-1,4-diium
CID 6939901
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
CID 7923019

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate (CID 7446438) is 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate is COc1cc(C[NH+]2CC[NH+](Cc3ccccc3)CC2)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate?
The InChIKey is ZSASJJCKLIHXAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3O4/c1-26-18-12-16(11-17(19(18)23)22(24)25)14-21-9-7-20(8-10-21)13-15-5-3-2-4-6-15/h2-6,11-12,23H,7-10,13-14H2,1H3/p+1.
What are the key properties of 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate?
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate has a molecular weight of 358.42 g/mol, XLogP of -0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 7446438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).